1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea

C20H26N4O2 — CID 126447498

IUPAC1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea
SMILESO=C(NC[C@]1(O)CCCNC1)Nc1ccccc1CCc1ccccn1
InChIInChI=1S/C20H26N4O2/c25-19(23-15-20(26)11-5-12-21-14-20)24-18-8-2-1-6-16(18)9-10-17-7-3-4-13-22-17/h1-4,6-8,13,21,26H,5,9-12,14-15H2,(H2,23,24,25)/t20-/m0/s1
InChIKeyAVTVZKCVUZMPRU-FQEVSTJZSA-N
MW354.45 g/mol
LogP2.10
Rot. Bonds6

About 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea

1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea (PubChem CID 126447498) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea
PubChem CID126447498
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea
SMILESO=C(NC[C@]1(O)CCCNC1)Nc1ccccc1CCc1ccccn1
InChIInChI=1S/C20H26N4O2/c25-19(23-15-20(26)11-5-12-21-14-20)24-18-8-2-1-6-16(18)9-10-17-7-3-4-13-22-17/h1-4,6-8,13,21,26H,5,9-12,14-15H2,(H2,23,24,25)/t20-/m0/s1
InChIKeyAVTVZKCVUZMPRU-FQEVSTJZSA-N
XLogP2.10
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea?
The IUPAC name of 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea (CID 126447498) is 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea.
What is the SMILES notation for 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea?
The canonical SMILES for 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea is O=C(NC[C@]1(O)CCCNC1)Nc1ccccc1CCc1ccccn1.
What is the InChIKey of 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea?
The InChIKey is AVTVZKCVUZMPRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-19(23-15-20(26)11-5-12-21-14-20)24-18-8-2-1-6-16(18)9-10-17-7-3-4-13-22-17/h1-4,6-8,13,21,26H,5,9-12,14-15H2,(H2,23,24,25)/t20-/m0/s1.
What are the key properties of 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea?
1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea has a molecular weight of 354.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[2-(2-pyridin-2-ylethyl)phenyl]urea is sourced from PubChem (CID 126447498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).